N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C34H38FN7O4 — CID 70652297

IUPACN-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C34H38FN7O4/c1-21-17-23(11-12-36-21)32-26-18-24(7-9-29(26)38-39-32)33(44)37-25-8-10-30(34(45)41-15-13-40(14-16-41)22(2)43)42(19-25)20-27-28(35)5-4-6-31(27)46-3/h4-7,9,11-12,17-18,25,30H,8,10,13-16,19-20H2,1-3H3,(H,37,44)(H,38,39)/t25-,30+/m1/s1
InChIKeyVFPBYSKYBZEXKH-RNAHPLFWSA-N
MW627.72 g/mol
LogP3.53
Rot. Bonds7

About N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652297) has the molecular formula C34H38FN7O4 and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652297
Molecular FormulaC34H38FN7O4
Molecular Weight627.72 g/mol
Exact Mass627.30
IUPAC NameN-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C34H38FN7O4/c1-21-17-23(11-12-36-21)32-26-18-24(7-9-29(26)38-39-32)33(44)37-25-8-10-30(34(45)41-15-13-40(14-16-41)22(2)43)42(19-25)20-27-28(35)5-4-6-31(27)46-3/h4-7,9,11-12,17-18,25,30H,8,10,13-16,19-20H2,1-3H3,(H,37,44)(H,38,39)/t25-,30+/m1/s1
InChIKeyVFPBYSKYBZEXKH-RNAHPLFWSA-N
XLogP3.53
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652297) is N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is VFPBYSKYBZEXKH-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H38FN7O4/c1-21-17-23(11-12-36-21)32-26-18-24(7-9-29(26)38-39-32)33(44)37-25-8-10-30(34(45)41-15-13-40(14-16-41)22(2)43)42(19-25)20-27-28(35)5-4-6-31(27)46-3/h4-7,9,11-12,17-18,25,30H,8,10,13-16,19-20H2,1-3H3,(H,37,44)(H,38,39)/t25-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).